methyl 5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-carboxylate

C33H20Cl4N4O2 — CID 102084795

IUPACmethyl 5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-carboxylate
SMILESCOC(=O)c1c2nc(c(-c3c(Cl)cccc3Cl)c3ccc([nH]3)c3ccc([nH]3)c(-c3c(Cl)cccc3Cl)c3ccc1[nH]3)C=C2
InChIInChI=1S/C33H20Cl4N4O2/c1-43-33(42)32-26-14-12-24(40-26)30(28-16(34)4-2-5-17(28)35)22-10-8-20(38-22)21-9-11-23(39-21)31(25-13-15-27(32)41-25)29-18(36)6-3-7-19(29)37/h2-15,38-40H,1H3/b21-20-,30-22+,30-24+,31-23+,31-25+,32-26+,32-27+
InChIKeyUSVSIUZJWFZBOX-VLBRFMSLSA-N
MW646.36 g/mol
LogP10.43
Rot. Bonds3

About methyl 5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-carboxylate

methyl 5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-carboxylate (PubChem CID 102084795) has the molecular formula C33H20Cl4N4O2 and a molecular weight of 646.36 g/mol. Its IUPAC name is methyl 5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-carboxylate.

Molecular Properties

Compound Namemethyl 5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-carboxylate
PubChem CID102084795
Molecular FormulaC33H20Cl4N4O2
Molecular Weight646.36 g/mol
Exact Mass644.03
IUPAC Namemethyl 5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-carboxylate
SMILESCOC(=O)c1c2nc(c(-c3c(Cl)cccc3Cl)c3ccc([nH]3)c3ccc([nH]3)c(-c3c(Cl)cccc3Cl)c3ccc1[nH]3)C=C2
InChIInChI=1S/C33H20Cl4N4O2/c1-43-33(42)32-26-14-12-24(40-26)30(28-16(34)4-2-5-17(28)35)22-10-8-20(38-22)21-9-11-23(39-21)31(25-13-15-27(32)41-25)29-18(36)6-3-7-19(29)37/h2-15,38-40H,1H3/b21-20-,30-22+,30-24+,31-23+,31-25+,32-26+,32-27+
InChIKeyUSVSIUZJWFZBOX-VLBRFMSLSA-N
XLogP10.43
TPSA86.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.36
LogP ≤ 510.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

ruthenium(2+);5,10,15,20-tetrakis(2,6-dichlorophenyl)-21,23-dihydroporphyrin;dichloride
CID 135487438
4-[10,15,20-tris(2,6-dichlorophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonyl chloride
CID 135749835
methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341
diethyl 10-(4-methoxycarbonylphenyl)-22,23-dihydro-21H-corrin-5,15-dicarboxylate
CID 137081848
dimethyl 2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate
CID 135443521
2-[10,15,20-tris(2,6-dicarboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid
CID 87763868
methyl 4-[10,20-diethynyl-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 177459677
5,10,15,20-tetrakis(4-bromo-2,6-dichlorophenyl)-21,22-dihydroporphyrin
CID 10796407
2-trimethylsilylethyl 10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carboxylate
CID 136799178
CID 132917217
CID 132917217
dimethyl 4-[15-[3,4-bis(methoxycarbonyl)phenyl]-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,2-dicarboxylate
CID 138115791
methyl 4-[[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl]diazenyl]benzoate
CID 135545256

Frequently Asked Questions

What is the IUPAC name of methyl 5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-carboxylate?
The IUPAC name of methyl 5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-carboxylate (CID 102084795) is methyl 5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-carboxylate.
What is the SMILES notation for methyl 5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-carboxylate?
The canonical SMILES for methyl 5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-carboxylate is COC(=O)c1c2nc(c(-c3c(Cl)cccc3Cl)c3ccc([nH]3)c3ccc([nH]3)c(-c3c(Cl)cccc3Cl)c3ccc1[nH]3)C=C2.
What is the InChIKey of methyl 5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-carboxylate?
The InChIKey is USVSIUZJWFZBOX-VLBRFMSLSA-N. The full InChI is InChI=1S/C33H20Cl4N4O2/c1-43-33(42)32-26-14-12-24(40-26)30(28-16(34)4-2-5-17(28)35)22-10-8-20(38-22)21-9-11-23(39-21)31(25-13-15-27(32)41-25)29-18(36)6-3-7-19(29)37/h2-15,38-40H,1H3/b21-20-,30-22+,30-24+,31-23+,31-25+,32-26+,32-27+.
What are the key properties of methyl 5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-carboxylate?
methyl 5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-carboxylate has a molecular weight of 646.36 g/mol, XLogP of 10.43, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,15-bis(2,6-dichlorophenyl)-22,24-dihydro-21H-corrin-10-carboxylate is sourced from PubChem (CID 102084795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).